Proximity Band Structure and Spin Textures on Both Sides of

Letter pubs.acs.org/NanoLett

Proximity Band Structure and Spin Textures on Both Sides of Topological-Insulator/Ferromagnetic-Metal Interface and Their Charge Transport Probes Juan Manuel Marmolejo-Tejada,†,∥ Kapildeb Dolui,† Predrag Lazić,‡ Po-Hao Chang,¶ Søren Smidstrup,§ Daniele Stradi,§ Kurt Stokbro,§ and Branislav K. Nikolić*,† †

Department of Physics and Astronomy, University of Delaware, Newark, Delaware 19716-2570, United States Rudjer Bošković Institute, P.O. Box 180, Bijenička c. 54, 10 002 Zagreb, Croatia ¶ Department of Physics and Astronomy, University of Nebraska Lincoln, Lincoln, Nebraska 68588, United States § QuantumWise A/S, Fruebjergvej 3, Box 4, DK-2100 Copenhagen, Denmark ∥ School of Electrical and Electronics Engineering, Universidad del Valle, Cali, AA 25360, Colombia ‡

ABSTRACT: The control of recently observed spintronic effects in topological-insulator/ferromagnetic-metal (TI/FM) heterostructures is thwarted by the lack of understanding of band structure and spin textures around their interfaces. Here we combine density functional theory with Green’s function techniques to obtain the spectral function at any plane passing through atoms of Bi2Se3 and Co or Cu layers comprising the interface. Instead of naively assumed Dirac cone gapped by the proximity exchange field spectral function, we find that the Rashba ferromagnetic model describes the spectral function on the surface of Bi2Se3 in contact with Co near the Fermi level E0F, where circular and snowflake-like constant energy contours coexist around which spin locks to momentum. The remnant of the Dirac cone is hybridized with evanescent wave functions from metallic layers and pushed, due to charge transfer from Co or Cu layers, a few tenths of an electron-volt below E0F for both Bi2Se3/Co and Bi2Se3/Cu interfaces while hosting distorted helical spin texture wounding around a single circle. These features explain recent observation of sensitivity of spin-to-charge conversion signal at TI/Cu interface to tuning of E0F. Crucially for spin−orbit torque in TI/FM heterostructures, few monolayers of Co adjacent to Bi2Se3 host spectral functions very different from the bulk metal, as well as in-plane spin textures (despite Co magnetization being out-of-plane) due to proximity spin−orbit coupling in Co induced by Bi2Se3. We predict that out-of-plane tunneling anisotropic magnetoresistance in Cu/Bi2Se3/Co vertical heterostructure can serve as a sensitive probe of the type of spin texture residing at E0F. KEYWORDS: Topological insulators, ultrathin ferromagnetic layers, spin−orbit proximity effect, spintronics, tunneling anisotropic magnetoresistance, first-principles calculations

T

he recent experiments on spin−orbit torque (SOT)1−4 and spin-to-charge conversion5−10 in topological-insulator/ferromagnetic-metal (TI/FM) heterostructures11,12 have ignited the field of topological spintronics. In these heterostructures, giant nonequilibrium spin densities13−16 are expected to be generated due to strong spin−orbit coupling (SOC) on metallic surfaces of three-dimensional (3D) TIs and the corresponding (nearly17) helical spin-momentum locking along a single Fermi circle for Dirac electrons hosted by those surfaces.11,12 Such strong interfacial SOC-driven phenomena are also envisaged to underlie a plethora of novel spintronic technologies.18 The theoretical interpretation of these effects has thus far relied almost exclusively on plausible simplistic models of TI/ FM interface, such as the Dirac Hamiltonian with an additional Zeeman term describing coupling of magnetization of the FM layer to the surface state spins,11,12 Ĥ Dirac = vF (σ̂ × p̂)z − Δ m·σ̂, where p̂ is the momentum operator, σ̂ is the vector of © 2017 American Chemical Society

the Pauli matrices, m is the unit vector along the magnetization direction, and vF is the Fermi velocity. Thus, the only effect of the FM layer captured by Ĥ Dirac is proximity effect-induced exchange coupling Δ which opens a gap in the Dirac cone energy-momentum dispersion,11,12 thereby making Dirac electrons massive. On the other hand, recent first-principles calculations20,21 have demonstrated that band structure of even TI/ferromagnetic-insulator (TI/FI) bilayers, where hybridization between TI and FI states is largely absent, cannot be captured by simplistic models like Ĥ Dirac. The properties of TI/ FM interfaces are far more complex due to penetration of evanescent wave functions from the FM layer into the bulk gap of the TI layer, which can hybridize with surface state of TI and Received: June 14, 2017 Revised: August 9, 2017 Published: August 10, 2017 5626

DOI: 10.1021/acs.nanolett.7b02511 Nano Lett. 2017, 17, 5626−5633

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Figure 1. Schematic view of TI-based heterostructures where (a) semi-infinite Bi2Se3(111) layer is attached to n monolayers of Co(0001); (b) 6 QLs of Bi2Se3 are sandwiched between semi-infinite Cu(111) layer and semi-infinite Co(0001) layer. Both heterostructures are infinite in the transverse direction, so that the depicted supercells are periodically repeated within the xy-plane. The magnetization m of the Co layer is fixed along the z-axis in (a), or rotated within the xy-plane or the xz-plane in (b). Applying the bias voltage Vb to the vertical heterostructure in panel (b) leads to a charge current flowing perpendicularly to both Bi2Se3/Cu and Bi2Se3/Co interfaces.

In this Letter, we develop a framework that combines the noncollinear DFT Hamiltonian HDFT, represented in a basis of variationally optimized localized atomic orbitals30 with retarded GF calculations from which one can extract the spectral function and spin textures at an arbitrary geometric plane of interest within a junction combining TI, FM, and NM layers (note that related effort was made in ref 31 but it was applied only to surfaces of semi-infinite homogeneous crystals rather than interfaces in the focus of our study). It also makes it possible to compute their spin and charge transport properties in the linear-response regime or at finite bias voltage. It is worth mentioning that our HDFT computed from pseudopotentialbased DFT is as accurate14 for describing TIs as widely used17 projector augmented wave32 (PAW) method-based DFT where HDFT is represented in the basis of plane waves. We apply this framework to two Bi2Se3-based heterostructures whose supercells are depicted in Figure 1, where we assume that those supercells are periodically repeated in the transverse xydirection. The heterostructure in Figure 1a consists of Bi2Se3, chosen as the prototypical 3D TI,11,12,17,19 whose surface is covered by n monolayers (MLs) of Co. The retarded GF of this heterostructure is computed as

blur its Dirac cone (as already observed in tight-binding models of TI/normal-metal interfaces15,22,23), as well as related charge transfer. Thus, the key issue for topological spintronics1−10,18 is to understand band structure and spin textures (including the fate of the Dirac cone and its spin-momentum locking) in hybridized TI with FM or normal metal (NM)10 layers at nanometer scale around the interface where they are brought into contact; the properties of both TI side and FM or NM side of the interface can be quite different from the properties of corresponding bulk materials. For example, computational searches19 for new materials realizing 3D TIs (or other topologically nontrivial electronic phases of matter-like Weyl semimetals24 and Chern insulators25) have crucially relied on first-principles calculations of spectral function on their boundaries and its confirmation by spin- and angle-resolved photoemission spectroscopy (spinARPES).26 A standard density functional theory (DFT)-based framework developed for this purpose, where DFT band structure around the Fermi level E0F is reconstructed using the Wannier tight-binding Hamiltonian,27 which is then employed to obtain the retarded Green’s function (GF) of semi-infinite homogeneous crystal and the spectral function on its surface in contact with vacuum,19,24,25 is difficult to apply to complicated inhomogeneous systems like TI/FM bilayers due to strongly entangled bands in the region of interest around E0F. Also, spinARPES experiments cannot probe buried interfaces below too many monolayers (e.g., penetration depth of low-energy photons is 2−4 nm) of FM or NM deposited onto the TI surface.26 An attempt28 to obtain the spectral function, Aj(E;k) = j wink δ(E − εnk), directly from DFT-computed energy∑i∈QL n,i momentum dispersion εnk (n is the band index and k is the crystal momentum) and site-projected character wink of the corresponding eigenfunctions for TI/FM supercells has produced ambiguous results. This is due to arbitrariness in broadening the delta function δ(E − εnk), as well as due to usage of atomic sites i within the whole jth quintuple layer (QLj) of Bi2Se3 (one QL consists of three Se layers strongly bonded to two Bi layers in between) which effectively averages the spectral functions over all geometric planes within QLj. Similar ambiguities (such as setting the amount of electron density that is localized on the surface or within the whole interfacial QL) plague interpretation of the so-called projected DFT band structure of TI/FI21 and TI/FM29 bilayers.

2Se3 G k (E) = [E − H kDFT − Σ Bi (E)]−1 k

(1) 2Se3 ΣBi k∥ (E)

where k∥ = (kx, ky) is the transverse k-vector, is the self-energy33−35 describing the semi-infinite Bi2Se3 lead and is the Hamiltonian of the active region consisting of n HDFT k∥ MLs of cobalt plus six QLs of Bi2Se3 to which the lead is attached. We choose n = 1−3 because ultrathin FM layers of thickness ≃1 nm are typically employed in SOT experiments36 in order to preserve perpendicular magnetic anisotropy (note that magnetocrystalline anisotropy does favor out-of-plane m in Bi2Se3/Co bilayers29). The spectral function (or local density of states) at an arbitrary plane at position z within the active region is computed from A (E ; k x , k y , z ) = −

1 Im[G k (E ; z , z)] π

(2)

where the diagonal matrix elements Gk∥(E; z, z) are obtained by transforming eq 1 from orbital to a real-space representation. The heterostructure in Figure 1b consists of semi-infinite Cu and Co leads sandwiching a Bi2Se3 layer of finite thickness, 5627


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Figure 2. Spectral function, defined in eq 2, at plane 1 for panels b−d or plane 2 for panels f−h within Bi2Se3/Co(n ML) heterostructure in Figure 1a with m ∥ ẑ. For comparison, panels a and e plot the spectral function at planes 1 (akin to ref 19) and 2, respectively, within semi-infinite Bi2Se3 crystal in contact with vacuum (i.e., n = 0). From Γ to Y we plot A(E; kx = 0, ky; z ∈ {1,2}), whereas from Γ to X we plot A(E; kx, ky = 0; z ∈ {1,2}).

Figure 3. Spectral function at (a−d) plane 1 in Figure 1b which is passing through Se atoms at the Bi2Se3/Co interface with m ∥ ẑ; and (e−h) plane 2 in Figure 1b which is passing through Se atoms at Bi2Se3/Cu interface, where we remove Co layer to make Bi2Se3 semi-infinite along the z-axis. In panels a,e, we plot A(E; kx = 0,ky; z ∈ {1,2}) from Γ to Y and A(E; kx, ky = 0; z ∈ {1,2}) from Γ to X. Panels b−d and f−h plot constant energy contours of A(E − E0F ∈ {0.0, 0.05, −0.35 eV}; kx, ky; z ∈ {1,2}) at three energies marked by horizontal dashed lines in panels a or e, respectively, as well as the corresponding spin textures where the out-of-plane Sz component is indicted in color (red for positive and blue for negative). The units for kx and ky are 2π/a where a is the lattice constant of a common supercell combining two unit cells of the two layers around the corresponding interface.

where HDFT k∥ describes the active region consisting of six QLs of Bi2Se3 plus four MLs of Cu and four MLs of Cu. Its linearresponse resistance R is given by the Landauer formula

where we choose Cu as the NM layer similar to the very recent spin-to-charge conversion experiment of ref 10. Such a heterostructure is termed vertical or current-perpendicular-toplane in spintronics terminology because applying bias voltage Vb drives a current perpendicularly to the TI/FM interface. Its retarded GF is computed as −1 Co G k (E) = [E − H DFT − ΣCu k k (E) − Σ k (E)]

1 e2 = R hΩ BZ

⎛ ∂f ⎞

∫BZ dk ∫ dE⎜⎝− ∂E ⎟⎠Tr[ΓCok Gk ΓCuk G†k ]

(4)

where we assume temperature T = 300 K in the Fermi−Dirac distribution function f(E), Γαk∥ = i(Σαk∥ − [Σαk∥]†) and ΩBZ is the

(3) 5628


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Figure 4. Spectral function at (a−d) the surface of a semi-infinite Co layer in contact with vacuum; (e−h) plane 3 in Figure 1b passing through Co atoms at the Bi2Se3/Co interface; and (i−l) plane 4 in Figure 1b passing through Co atoms away from the interface. Magnetization m of Co layer is perpendicular to the interface, m ∥ ẑ, in all panels a−l. In panels e and i, we plot A(E; kx = 0,ky; z ∈ 3) from Γ to Y and A(E; kx, ky = 0; z ∈ 3) from Γ to X. Panels b−d, f−h, and j−l plot constant energy contours of the spectral function at three energies marked by horizontal dashed lines in panels a, e, and i, respectively, as well as the corresponding spin textures where the magnitude of the out-of-plane Sz component is indicted in color (red for positive and blue for negative). The units for kx and ky are 2π/a where a is the lattice constant of a common supercell combining two unit cells of the two layers around the corresponding interface.

penetrate into its bulk over a distance of two QLs,14 so that in Figure 2e the spectral function on plane 2 vanishes inside the gap of the semi-infinite Bi2Se3 layer in contact with vacuum, while the remaining states inside the gap in Figure 2f−h can be attributed to the Co layer. For infinitely many MLs of Co attached to six QLs of Bi2Se3 within the Cu/Bi2Se3/Co heterostructure in Figure 1(b), the remnant of the Dirac cone from the TI surface can be identified in Figure 3a at around 0.5 eV below E0F while it is pushed even further below in the case of Cu/Bi2Se3 interface in Figure 3e. The difference in work functions ΦCo = 5.0 eV or ΦCu = 4.7 eV and electron affinity χBi2Se3 = 5.3 eV determines28 the band alignment and the strength of hybridization, where n-type doping [see also Figure 6c,d] of the Bi2Se3 layer pins E0F of the whole Cu/Bi2Se3/Co heterostructure in the conduction band of the bulk Bi2Se3. The remnant of the Dirac cone is quite different from the often assumed11,12 eigenspectrum of Ĥ Dirac because of hybridization with the valence band of Bi2Se3, as well as with evanescent states originating from Co or Cu layers whose penetration into TI is visualized by plotting positionand energy-dependent spectral function

area of the two-dimensional (2D) Brillouin zone (BZ) within which k∥ vectors are sampled. The spectral function of the heterostructure in Figure 1a computed at planes 1 and 2 within the Bi2Se3 layer is shown in Figure 2b−d and f−h, respectively, where plane 1 is passing through Se atoms on the Bi2Se3 surface in contact with Co layer and plane 2 is three QLs (or ≃2.85 nm) away from plane 1. For comparison, we also show in Figure 2a,b the spectral function at the same two planes within the semi-infinite Bi2Se3 layer in contact with vacuum, thereby reproducing the results from ref 19 by our formalism. While the Dirac cone at the Γ-point is still intact in Figure 2b for n = 1 ML of Co, its Dirac point (DP) is gradually pushed into the valence band of Bi2Se3 with increasing n because of charge transfer from metal to TI. The charge transfer visualized in Figure 6c,d is relatively small, but due to small density of states (DOS) at the DP it is easy to push it down until it merges with the larger DOS in the valence band of the TI. Adding more MLs of Co in Figure 2c,d also introduces additional bands within the bulk gap of Bi2Se3 due to penetration of evanescent wave functions that hybridize with the Dirac cone. The metallic surface states of Bi2Se3 itself 5629


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Figure 5. (a) The position- and energy-dependent spectral function A(E; z), defined in eq 5, from the left Cu lead, across Bi2Se3 tunnel barrier, toward the right Co lead for the heterostructure in Figure 1b. (b) The out-of-plane TAMRout(θ) ratio defined in eq 6 as a function of angle θ between the magnetization m and the direction of current injected along the z-axis in Figure 1b. Inset in panel b shows angular dependence of the inplane TAMRin(ϕ) ratio. In order to converge the integration over the transverse wave vector k∥ in eq 4, we employ a uniform grid of 101 × 101 kpoints for TAMRout(θ) and 251 × 251 k-points for TAMRin(ϕ).

A (E ; z ) =

1 Ω BZ

∫ dkxdkyA(E; kx , ky; z)

the Rashba dispersion around E0F and the corresponding spin textures (particularly the out-of-plane Sz component). The theoretical modeling of SOT in TI/FM1,16 or heavymetal/FM38 bilayers is usually conducted by starting from strictly 2D Hamiltonians, such as Ĥ Dirac or the Rashba ferromagnetic model,37 respectively, so that the FM layer is not considered explicitly. Figure 4f−h shows that this is not warranted because the Bi2Se3 layer induces proximity SOC and the corresponding proximity in-plane spin textures over the few MLs of Co, which decay to negligible values in Figure 4j−l only after reaching plane 4 in Figure 1b. The fact that conventional room-temperature metallic ferromagnet can acquire properties of nearby TI, as demonstrated convincingly by Figure 4e−l solves the problem of very small critical temperature ≲10 K in recent attempts2,39 to create ferromagnetic topological matter by doping 3D TIs with magnetic impurities. The existence of proximity in-plane spin textures in Co due to TI layer shown in Figure 4f−h is crucial for SOT in TI/FM heterostructures where it has been considered1 that applied current will be shunted through the metallic magnet and, therefore, not contribute to nonequilibrium spin density generation within the TI. On the contrary, Figure 4f−h and j−l suggests that the efficiency of SOT in TI/FM bilayers will be determined mainly by the topological proximity effect,23,26 that is, the ability of the TI layer to induce sizable in-plane spin texture over the whole ultrathin FM layer. When current is passed parallel to MLs of Co hosting those proximity spin textures, they will generate a nonequilibrium spin density14 Sneq and SOT16,38 ∝ Sneq × m. We note that few previous experimental26 and theoretical studies23,26,40 have suggested possibility of proximity-induced spin textures but only within one monolayer of nonmagnetic metal or semiconductor in contact with TI layer and for special bonding requirements at the contact.26 We also find nontrivial in-plane spin texture even on the surface of Co in contact with vacuum, as shown in Figure 4b−d, which is nevertheless quite different from those in Figure 4f−h. The spin texture in Figure 4b−d is a consequence of the Rashba SOC enabled by inversion asymmetry due to Co surface41 where an electrostatic potential gradient can be created by the charge distribution at the metal/vacuum interface and thereby confine wave functions into a Rashba spin-split quasi-2D electron gas.42 The spin textures in Figure 4a−d explain the origin of recently observed43 SOT in the absence of any adjacent heavy metal or TI layer.

(5)

in Figure 5a. On the other hand, the energy-momentum dispersion in the vicinity of E0F and for an interval of k∥ vectors around the Γ-point is surprisingly well-described by another simplistic modelferromagnetic Rashba Hamiltonian.37 In Figure 3b−d and fh, we show constant energy contours of the spectral function at three selected energies E denoted in Figure 3a,e by dashed horizontal lines. Instead of a single circle as the constant energy contour for the eigenspectrum of Ĥ Dirac, or single hexagon or snowflake-like contours (due to hexagonal warping17) sufficiently away from DP for the eigenspectrum of HDFT of the isolated Bi2Se3 layer, here we find multiple circular and snowflake-like contours close to the Γ-point. The spin textures within the constant energy contours are computed from the spin-resolved spectral function. For energies near E = E0F, the spin textures shown in Figure 3b,c are quite different from the helical ones in isolated Bi2Se3 layer.19 Nevertheless, Figure 3d shows that the remnant Dirac cone still generates distorted helical spin texture wounding along a single circle but with out-of-plane Sz component due to the presence of Co layer. The envisaged applications of TIs in spintronics are based1−10,13,15,16 on spin textures like the one in Figure 3d because it maximizes13,14 generation of nonequilibrium spin density when current is passed parallel to the TI surface. However, utilizing spin texture in Figure 3d in lateral TI/FM heterostructures would require to shift EF (by changing the composition of TI10 or by applying a gate voltage4) by few tenths of an electron-volt below EF0 of the undoped heterostructures in Figure 3a. For example, extreme sensitivity of spin-to-charge conversion was recently observed in ref 10 on the surface of (Bi1−xSbx)2Te3 covered by a 8 nm thick Cu layer as EF of the TI layer was tuned, which is difficult to explain by assuming that the Dirac cone on the TI surface remains intact after the deposition of the Cu layer (e.g., ref 10 had to invoke “instability of the helical spin structure”). On the other hand, it becomes easy to explain using Figure 3f−h that demonstrates how spin textures at Bi2Se3/Cu interface change dramatically as one moves EF (even slightly) below or above E0F. Comparing Figure 3a−d with e−h makes it possible to understand the effect of the magnetization of the Co layer, which modifies37 5630


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Figure 6. Top and side view of common unit cells for (a) Bi2Se3/Cu(111) and (b) Bi2Se3/Co(0001) bilayers. Panels c and d show charge rearrangement around the interface of bilayers in panels a and b, respectively.

respect to surfaces of Cu(111) and Co(0001), we use DFT calculations as implemented in the VASP package.48−50 The electron−core interactions are described by the PAW method,32,51 and vdW-DF52 with optB88 is used as density functional53 in order to describe van der Waals (vdW) forces between QLs of Bi2Se3 or between Bi2Se3 and metallic layers. The cutoff energy for the plane wave basis set is 520 eV for all calculations, while k-points were sampled at 3 × 3 surface mesh. We use Cu and Co layers consisting of five MLs, where three bottom MLs are fixed at bulk positions while the top two metallic MLs closest to Bi2Se3 are allowed to fully relax until forces on atoms drop below 1 meV/Å. In order to avoid interaction with periodic images of the bilayer, 18 Å of vacuum was added in the z-direction. For the case of Bi2Se3 on Co(0001), the most favorable position yields a binding energy of 460 meV per Co atom. Both ML of Co and QL of Bi2Se3 in direct contact gain some corrugation, roughly around ≃0.1 Å, while the average zdistance between them is 2.15 Å. The average distance between the ML of Cu and QL of Bi2Se3 in direct contact is around 2.26 Å with smaller corrugation than in the case of Co(0001), while the binding energy is 294 meV per Cu atom. For other relative positions of Bi2Se3 layer with respect to Cu(111) and Co(0001) layers the difference in binding energy is very small. Binding energies in both cases are rather small, thereby signaling the dominant vdW forces. Nevertheless, some charge rearrangement does occur at the interface due to push back/ pillow effect,54 as shown in Figure 6c,d where charge rearrangement is more pronounced for the case of Bi2Se3/ Cu(111) interface. The calculation of the retarded GF in eqs 1 and 3 requires represented in the linear combination of atomic orbitals HDFT k∥ (LCAO) basis set which makes it possible to spatially separate system into the active region attached to one or two semiinfinite leads, as illustrated in Figure 1a,b, respectively. We employ the ATK package55 for pseudopotential-based LCAO noncollinear DFT calculations yielding HDFT k∥ , from which we obtain retarded GFs and the corresponding spectral functions, as well as the resistance in eq 4. In ATK calculations, we use Perdew−Burke−Ernzerhof (PBE) parametrization of generalized gradient approximation for the exchange-correlation functional; norm-conserving pseudopotentials for describing electron−core interactions; and LCAO basis set generated by the OpenMX package30,56 which consists of s2p2d1 orbitals on Co, Cu, and Se atoms, and s2p2d2 on Bi atoms. These

Finally, we propose a purely charge transport measurement that could detect which among the spin-textures shown in Figure 3b−d resides at the Fermi level of TI/FM interface. Our scheme requires to fabricate vertical heterostructure in Figure 1b and measure its tunneling anisotropic magnetoresistance (TAMR). The TAMR is a phenomenon observed in magnetic tunnel junctions with a single FM layer15,41,44,45 where SOC makes the band structure anisotropic so that the resistance of such junctions changes as the magnetization m is rotated by angle θ or ϕ in Figure 1b. The resistance change is quantified by the TAMR ratio defined as41,45 TAMR out(in)(α) =

R(α) − R(0) R(0)

(6)

Here α ≡ θ for TAMRout where magnetization in Figure 1b rotates in the plane perpendicular to the TI/FM interface, whereas α ≡ ϕ for TAMRin where magnetization in Figure 1b rotates within the plane of the TI/FM interface. In the case of TAMRout(θ), R(0) is the resistance when m ∥ ẑ in Figure 1b; and in the case of TAMRin(ϕ), R(0) is the resistance when m ∥ x̂ in Figure 1b. Thus, TAMRout(θ) changes due to the different orientations of the magnetization with respect to the direction of the current flow, while the situation becomes more subtle for TAMRin(ϕ) where the magnetization remains always perpendicular to the current flow. Figure 5b demonstrates that the largest TAMRout(θ = ± 90°) is obtained by tuning the Fermi level to EF − E0F = −0.35 eV so that nearly helical spin texture in Figure 3d resides at the Fermi level. Another signature of its presence is rapid increase of TAMRout(θ) when tilting m by small angles θ away from the current direction. The in-plane TAMRin(ϕ) shown in the inset of Figure 5b is much smaller (and difficult to converge in the number of transverse k-points) quantity which does not differentiate between spin textures shown in Figure 3b−d. Methods. We employed the interface builder in the VNL46 and CellMatch47 packages to construct a common unit cells for (a) Bi2Se3(111)/Cu(111) bilayer, where the common unit cell is 5 × 5 in size compared to the smallest possible Cu(111) slab cell and copper is under compressive strain of 0.9% while Bi2Se3 lattice constant is unchanged; (b) Bi2Se3(111)/Co(0001) bilayer where Co(0001) has the same lattice constant as Bi2Se3, so the same unit cell as for Cu(111) is used without any strain on Co(0001). These two unit cells are illustrated in Figure 6a,b, respectively. In order to determine the best stacking of atomic layers and the distance of Bi2Se3 atoms with 5631


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Nano Letters

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pseudoatomic orbitals were generated by a confinement scheme30 with the cutoff radius 7.0 and 8.0 au for Se and Bi atoms, respectively, and 6.0 au for Co and Cu atoms. The energy mesh cutoff for the real-space grid is chosen as 75.0 hartree.

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AUTHOR INFORMATION

Corresponding Author

*E-mail: [email protected]. ORCID

Daniele Stradi: 0000-0002-3916-2168 Branislav K. Nikolić: 0000-0002-5793-7764 Notes

The authors declare no competing financial interest.

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ACKNOWLEDGMENTS We thank Takafumi Sato and Jia Zhang for insightful discussions. J.M.M.-T., K.D., P.-H.C., and B.K.N. were supported by NSF Grant ECCS 1509094 and DOE Grant DE-SC0016380. J.M.M.-T. also acknowledges support from Colciencias (Departamento Administrativo de Ciencia, Tecnologia e Innovacion) of Colombia. P.L. was supported by the Unity Through Knowledge Fund, Contract No. 22/15 and H2020 CSA Twinning Project No. 692194, RBI-T-WINNING. S.S., D.S., and K.S. acknowledge support from the European Commission Seventh Framework Programme Grant Agreement III−V-MOS, Project No. 61932 and Horizon 2020 research and innovation programme under Grant Agreement SPICE, project No. 713481. The supercomputing time was provided by XSEDE, which is supported by NSF Grant ACI1053575.

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REFERENCES

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Proximity Band Structure and Spin Textures on Both Sides of

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